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NANOSIN-ZINC01956254

 MMsINC code: MMs02200765
Type: Neutral
Formula: C20H23N3O3
SMILES:   Oc1ccccc1\C=N\NC(=O)CCCCCNC(=O)c1ccccc1
InChI:   InChI=1/C20H23N3O3/c24-18-12-7-6-11-17(18)15-22-23-19(25)13-5-2-8-14-21-20(26)16-9-3-1-4-10-16/h1,3-4,6-7,9-12,15,24H,2,5,8,13-14H2,(H,21,26)(H,23,25)/b22-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -3.836  SlogP: 2.8327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00423566  Sterimol/B1: 2.37276  Sterimol/B2: 2.42318  Sterimol/B3: 3.10622
  Sterimol/B4: 5.49593  Sterimol/L: 24.3233 
 
 Surface and Volume Properties
  Accessible surface: 691.507  Positive charged surface: 448.592  Negative charged surface: 242.916  Volume: 352.125
  Hydrophobic surface: 535.265  Hydrophilic surface: 156.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.